(2R,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-3-(1-(4-(trifluoromethoxy)phenyl)-1H-1,2,3-triazol-4-yl)butan-2-ol

ID: ALA5188266

Chembl Id: CHEMBL5188266

PubChem CID: 168279970

Max Phase: Preclinical

Molecular Formula: C21H17F5N6O2

Molecular Weight: 480.40

Names and Identifiers

Canonical SMILES:  C[C@@H](c1cn(-c2ccc(OC(F)(F)F)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C21H17F5N6O2/c1-13(19-9-32(30-29-19)15-3-5-16(6-4-15)34-21(24,25)26)20(33,10-31-12-27-11-28-31)17-7-2-14(22)8-18(17)23/h2-9,11-13,33H,10H2,1H3/t13-,20+/m0/s1

Standard InChI Key:  IHEYCBGSAZUCKO-RNODOKPDSA-N

Alternative Forms

1. Parent:

   

   ALA5188266

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 480.40

Molecular Weight (Monoisotopic): 480.1333

AlogP: 3.73

#Rotatable Bonds: 7

Polar Surface Area: 90.88

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.70

CX Basic pKa: 2.01

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -1.50

References

1. Ni T, Xie F, Hao Y, Li L, Zhu S, Wu H, Chi X, Yan L, Jiang Y, Zhang D..  (2022)  Discovery of Novel Orally Bioavailable Triazoles with Potent and Broad-Spectrum Antifungal Activity In Vitro and In Vivo.,  65  (24.0): [PMID:36512715] [10.1021/acs.jmedchem.2c01497]

Source

Source(1):

• Scientific Literature